GENERAL INFO

Title: /R_PhBpin pCN-PhBpin
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/43319
Program: Gaussian 16 ES64L-G16RevA.03
Author: Jover Modrego, Jesús
Formula: C9H8BNO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent n,n-DiMethylFormamide
Eps= 37.219000
Eps(inf)= 2.046330

JOB |

Energies

Energy Value Units
SCF Done: -577.932370557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 7.5585 -3.5691 8.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2770 -99.4532 -78.3846 -11.9015 7.1322 16.9953

JOB |

Energies

Energy Value Units
SCF Done: -577.932370557 Eh
Zero-point correction 0.160490 Eh
Thermal correction to Energy 0.171466 Eh
Thermal correction to Enthalpy 0.172410 Eh
Thermal correction to Gibbs Free Energy 0.121893 Eh
Sum of electronic and zero-point Energies -577.771881 Eh
Sum of electronic and thermal Energies -577.760905 Eh
Sum of electronic and thermal Enthalpies -577.759961 Eh
Sum of electronic and thermal Free Energies -577.810477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7133 7.5585 -3.5691 8.3891

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2770 -99.4531 -78.3846 -11.9015 7.1322 16.9953

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